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Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release
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2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 669, 404-411 p.Article in journal (Refereed) Published
Abstract [en]

We report the potential destabilizing effects of graphene nanofibers on the hydrogen release property of hydrazine borane via state-of-the-art ab initio calculations for the first time. Interactions of a hydrazine borane cluster with two types of graphene patch edges which exist abundantly in our synthesized graphene nanofibers have been investigated. It is found that both zigzag and armchair edges can greatly weaken the H-host bonds (especially the middle N[sbnd]H bond) of hydrazine borane. The dramatic decrease in hydrogen removal energy is caused by the strong interaction between hydrazine borane and the graphene patch edges concerning the electronic charge density redistribution.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 669, 404-411 p.
Keyword [en]
Density functional theory, Destabilization, Energy storage, Nanostructured materials
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URN: urn:nbn:se:kth:diva-201947DOI: 10.1016/j.cplett.2016.12.043ISI: 000392774900016Scopus ID: 2-s2.0-85006981934OAI: oai:DiVA.org:kth-201947DiVA: diva2:1078808
Note

Funding text: We would like to thank the support from Jiangsu Province Science Foundation for Youths (BK20160370), the Natural Science Foundation of Shandong Province (ZR2015EQ012), the Fundamental Research Fund of Shandong University (2015TB001), China Postdoctoral Science Foundation (2015M572028) and the Swedish Research Council (VR) and Swedish Research Link (SRL) program. The Natural Science Foundation of China (51571133) and Shandong Postdoctoral Innovation Program (201602019) are also gratefully acknowledged.

QC 20170306

Available from: 2017-03-06 Created: 2017-03-06 Last updated: 2017-11-29Bibliographically approved

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Ahuja, Rajeev

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